LAMMPS (8 Feb 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics
# T = 2.0
# rho ~ 0.5
# p ~ 1.5
# mu_ex ~ 0.0
# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8

# variables modifiable using -var command line switch

variable        mu index -1.25
variable        temp index 2.0
variable	disp index 1.0
variable        lbox index 5.0

# global model settings

units           lj
atom_style      atomic
pair_style      lj/cut 3.0
pair_modify	tail no # turn of to avoid triggering full_energy

# box

region		box block 0 ${lbox} 0 ${lbox} 0 ${lbox}
region		box block 0 5.0 0 ${lbox} 0 ${lbox}
region		box block 0 5.0 0 5.0 0 ${lbox}
region		box block 0 5.0 0 5.0 0 5.0
create_box	1 box
Created orthogonal box = (0 0 0) to (5 5 5)
  1 by 1 by 1 MPI processor grid

# lj parameters

pair_coeff	* * 1.0 1.0
mass		* 1.0

# we recommend setting up a dedicated group for gcmc

group		gcmcgroup type 1
0 atoms in group gcmcgroup

# gcmc

fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp}
fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 ${mu} ${disp}
fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 ${disp}
fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 1.0

# atom count

variable 	type1 atom "type==1"
group 		type1 dynamic gcmcgroup var type1
dynamic group type1 defined
variable        n1 equal count(type1)

# averaging

variable	rho equal density
variable	p equal press
variable	nugget equal 1.0e-8
variable        lambda equal 1.0
variable     	muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget})
variable     	muex equal -1.25-${temp}*ln(density*${lambda}+${nugget})
variable     	muex equal -1.25-2.0*ln(density*${lambda}+${nugget})
variable     	muex equal -1.25-2.0*ln(density*1+${nugget})
variable     	muex equal -1.25-2.0*ln(density*1+1e-08)
fix 		ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
variable	rhoav equal f_ave[1]
variable	pav equal f_ave[2]
variable	muexav equal f_ave[3]
variable	n1av equal f_ave[4]

# output

variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget})
variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08)
variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget})
variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08)
variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08)
compute_modify  thermo_temp dynamic yes
thermo_style    custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
thermo          1000

# run

run             10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.3
  ghost atom cutoff = 3.3
  binsize = 1.65, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.4341 | 0.4341 | 0.4341 Mbytes
   Step          Temp          Press          PotEng         KinEng        Density        Atoms        v_iacc         v_dacc         v_tacc        v_rhoav         v_pav         v_muexav        v_n1av    
         0   0              0              0             -0              0                      0   0              0              0              0              0              0              0            
      1000   2.0603874      2.9024736     -3.2576986      3.0482443      0.584                 73   0.069266074    0.066959582    0.11158434     0.53624        1.3978532      0.0014407586   67.03        
      2000   2.1586837      1.5581387     -2.8420766      3.1857993      0.496                 62   0.068487803    0.067570935    0.1126652      0.53128        1.3713694      0.020274019    66.41        
      3000   2.4664064      0.65471138    -3.3428236      3.6435549      0.528                 66   0.068182273    0.067547792    0.11226502     0.53472        1.3892234      0.0070204504   66.84        
      4000   1.8880496      1.4802782     -2.7846019      2.785647       0.488                 61   0.068250075    0.067843541    0.11299989     0.52744        1.299496       0.033918563    65.93        
      5000   2.0578649      1.3204331     -3.5571862      3.0433213      0.568                 71   0.067858571    0.067732262    0.11271981     0.5364         1.4237505      0.00065741209  67.05        
      6000   2.3627973      0.97064566    -3.1107668      3.4879388      0.504                 63   0.067846204    0.06757018     0.11272207     0.5332         1.3945131      0.014216594    66.65        
      7000   1.6629817      0.98138972    -2.7780297      2.4514644      0.464                 58   0.067451389    0.067269791    0.11263692     0.53688        1.4207486     -0.0012887793   67.11        
      8000   2.2135488      2.0878792     -3.0471089      3.2707661      0.536                 67   0.067926473    0.067738312    0.1135594      0.52736        1.4348314      0.034380623    65.92        
      9000   1.8904287      0.52639383    -3.3548657      2.7920177      0.52                  65   0.06818197     0.068003094    0.11356319     0.53072        1.4528143      0.021683615    66.34        
     10000   2.2353281      0.73275312    -3.2197702      3.3006016      0.512                 64   0.068465059    0.068208485    0.11414748     0.52712        1.4143492      0.03497858     65.89        
Loop time of 12.3703 on 1 procs for 10000 steps with 64 atoms

Performance: 349224.803 tau/day, 808.391 timesteps/s, 51.737 katom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.28       | 0.28       | 0.28       |   0.0 |  2.26
Neigh   | 0.76133    | 0.76133    | 0.76133    |   0.0 |  6.15
Comm    | 0.073181   | 0.073181   | 0.073181   |   0.0 |  0.59
Output  | 0.00031081 | 0.00031081 | 0.00031081 |   0.0 |  0.00
Modify  | 11.24      | 11.24      | 11.24      |   0.0 | 90.87
Other   |            | 0.01498    |            |       |  0.12

Nlocal:             64 ave          64 max          64 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            714 ave         714 max         714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           2423 ave        2423 max        2423 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2423
Ave neighs/atom = 37.859375
Neighbor list builds = 10000
Dangerous builds = 0
Total wall time: 0:00:12
